4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 626090
• 分子式: C23H27ClN4O4
• 平均质量: 458.93788
• 单一同位素质量: 458.17208304
• SMILES: N1(C(=O)CN(Cc2oc(c3c(Cl)cccc3)cc2)CC(C1)OCc1nc(on1)C)C(C)C
• Canonical SMILES: CC(N1CC(OCc2noc(n2)C)CN(CC1=O)Cc1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C23H27ClN4O4/c1-15(2)28-12-18(30-14-22-25-16(3)32-26-22)11-27(13-23(28)29)10-17-8-9-21(31-17)19-6-4-5-7-20(19)24/h4-9,15,18H,10-14H2,1-3H3
• InChIKey: RFPLDZPXMBTXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one
• 别名: 4-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8612453
• LogD (pH = 7.4): 2.947019
• Log P: 3.014048
• 摩尔折射率: 121.6025 cm^3
• 极化性: 47.62301 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.03
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 6